(3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C15H22N2O4S — CID 31700968

IUPAC(3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCOC
InChIInChI=1S/C15H22N2O4S/c1-3-22(19,20)17-11-13-7-5-4-6-12(13)10-14(17)15(18)16-8-9-21-2/h4-7,14H,3,8-11H2,1-2H3,(H,16,18)/t14-/m0/s1
InChIKeyYUVSBAIKXPEXNW-AWEZNQCLSA-N
MW326.42 g/mol
LogP0.53
Rot. Bonds6

About (3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 31700968) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID31700968
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCOC
InChIInChI=1S/C15H22N2O4S/c1-3-22(19,20)17-11-13-7-5-4-6-12(13)10-14(17)15(18)16-8-9-21-2/h4-7,14H,3,8-11H2,1-2H3,(H,16,18)/t14-/m0/s1
InChIKeyYUVSBAIKXPEXNW-AWEZNQCLSA-N
XLogP0.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 33119829
2-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4802473
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8558717
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 43008066
2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3336070
(3R)-2-ethylsulfonyl-N-[3-(phenylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 93276005
2-ethylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3948495
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3927258
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-N-hexyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 26864527
2-ethylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17396494
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46541087
(3S)-2-ethylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41078318

Frequently Asked Questions

What is the IUPAC name of (3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 31700968) is (3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCOC.
What is the InChIKey of (3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is YUVSBAIKXPEXNW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-3-22(19,20)17-11-13-7-5-4-6-12(13)10-14(17)15(18)16-8-9-21-2/h4-7,14H,3,8-11H2,1-2H3,(H,16,18)/t14-/m0/s1.
What are the key properties of (3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 31700968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).